3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride

C14H17ClF2N2O3 — CID 154739595

IUPAC3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H16F2N2O3.ClH/c15-11-2-1-10(9-12(11)16)14(21)18-7-5-17(6-8-18)4-3-13(19)20;/h1-2,9H,3-8H2,(H,19,20);1H
InChIKeyCLDLSLRJHBHWEL-UHFFFAOYSA-N
MW334.75 g/mol
LogP1.62
Rot. Bonds4

About 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride

3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride (PubChem CID 154739595) has the molecular formula C14H17ClF2N2O3 and a molecular weight of 334.75 g/mol. Its IUPAC name is 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
PubChem CID154739595
Molecular FormulaC14H17ClF2N2O3
Molecular Weight334.75 g/mol
Exact Mass334.09
IUPAC Name3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H16F2N2O3.ClH/c15-11-2-1-10(9-12(11)16)14(21)18-7-5-17(6-8-18)4-3-13(19)20;/h1-2,9H,3-8H2,(H,19,20);1H
InChIKeyCLDLSLRJHBHWEL-UHFFFAOYSA-N
XLogP1.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981002
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanenitrile
CID 28705418
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 113073154
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705338
3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 61160837
3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
CID 82488130
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
3-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]propanoic acid
CID 107702412

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride (CID 154739595) is 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCN(C(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride?
The InChIKey is CLDLSLRJHBHWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3.ClH/c15-11-2-1-10(9-12(11)16)14(21)18-7-5-17(6-8-18)4-3-13(19)20;/h1-2,9H,3-8H2,(H,19,20);1H.
What are the key properties of 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride?
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride has a molecular weight of 334.75 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 154739595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).